46907746
  -OEChem-05112414402D

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    6.9554   -0.7681    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9547    3.9107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088   -1.6637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088   -3.9107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3360    0.3586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5397    3.2123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4361   -1.4206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7698   -2.1663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1424    2.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7333    1.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1483    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3301    0.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7451    1.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5456    3.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9328   -0.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8547   -1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906   -2.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906   -2.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846   -1.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906   -3.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -1.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -3.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906   -3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846   -3.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7761    2.6890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2486    1.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1623    1.8298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1892    2.6991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5461    2.2282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2892   -0.1517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9323    0.3193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2298    1.5101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3161    0.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7897    3.7797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9061    2.7121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153   -2.4006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153   -3.1738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774   -1.1326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -1.2663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294   -1.7483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294   -3.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -4.3082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5264   -3.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774   -4.4418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  1  0  0  0  0
  3 22  1  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 17 24  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 25  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46907746

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
475

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWAAAAA8QAAABIAAAAABwAAAHgQYAAAADQTh2gYxFoNABAiuAiFyMACSCIJgIBgdiCEujJiNJrKkuRuGOCLl2BOKqAe00BAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3,4-thiadiazol-2-yl]-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[5-(3,4-dihydro-2<I>H</I>-1,5-benzodioxepin-7-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3,4-thiadiazol-2-yl]isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20N4O3S/c18-15(22)11-4-6-21(7-5-11)17-20-19-16(25-17)12-2-3-13-14(10-12)24-9-1-8-23-13/h2-3,10-11H,1,4-9H2,(H2,18,22)

> <PUBCHEM_IUPAC_INCHIKEY>
SOEKKIGHJIUXSS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
360.12561169

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
360.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COC2=C(C=C(C=C2)C3=NN=C(S3)N4CCC(CC4)C(=O)N)OC1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COC2=C(C=C(C=C2)C3=NN=C(S3)N4CCC(CC4)C(=O)N)OC1

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.12561169

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  15  8
1  16  8
17  20  8
17  24  8
18  20  8
18  21  8
21  25  8
24  25  8
7  15  8
7  8  8
8  16  8

$$$$